CID 484099

Chembl324415

Structural Information

Molecular Formula
C20H17N3O3S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)CC4=CN=CC=C4
InChI
InChI=1S/C20H17N3O3S/c24-20-18-10-4-5-11-19(18)22(15-17-9-6-12-21-13-17)27(25,26)23(20)14-16-7-2-1-3-8-16/h1-13H,14-15H2
InChIKey
BAIXPCXEJUSCDL-UHFFFAOYSA-N
Compound name
3-benzyl-2,2-dioxo-1-(pyridin-3-ylmethyl)-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.09906 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.10634 188.4
[M+Na]+ 402.08828 198.3
[M-H]- 378.09178 195.0
[M+NH4]+ 397.13288 199.1
[M+K]+ 418.06222 191.2
[M+H-H2O]+ 362.09632 177.1
[M+HCOO]- 424.09726 201.1
[M+CH3COO]- 438.11291 197.8
[M+Na-2H]- 400.07373 192.8
[M]+ 379.09851 190.3
[M]- 379.09961 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.